dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate

C28H31N3O4 — CID 67422096

IUPACdimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(CN2C(c3ncccc3C)CCCC2c2ncccc2C)c(C(=O)OC)c1
InChIInChI=1S/C28H31N3O4/c1-18-8-6-14-29-25(18)23-10-5-11-24(26-19(2)9-7-15-30-26)31(23)17-21-13-12-20(27(32)34-3)16-22(21)28(33)35-4/h6-9,12-16,23-24H,5,10-11,17H2,1-4H3
InChIKeyVODDWHGOVAPEKO-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.14
Rot. Bonds6

About dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate

dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate (PubChem CID 67422096) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate
PubChem CID67422096
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Namedimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(CN2C(c3ncccc3C)CCCC2c2ncccc2C)c(C(=O)OC)c1
InChIInChI=1S/C28H31N3O4/c1-18-8-6-14-29-25(18)23-10-5-11-24(26-19(2)9-7-15-30-26)31(23)17-21-13-12-20(27(32)34-3)16-22(21)28(33)35-4/h6-9,12-16,23-24H,5,10-11,17H2,1-4H3
InChIKeyVODDWHGOVAPEKO-UHFFFAOYSA-N
XLogP5.14
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate (CID 67422096) is dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate is COC(=O)c1ccc(CN2C(c3ncccc3C)CCCC2c2ncccc2C)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate?
The InChIKey is VODDWHGOVAPEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-18-8-6-14-29-25(18)23-10-5-11-24(26-19(2)9-7-15-30-26)31(23)17-21-13-12-20(27(32)34-3)16-22(21)28(33)35-4/h6-9,12-16,23-24H,5,10-11,17H2,1-4H3.
What are the key properties of dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate?
dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 67422096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).